4-fluoro-N-(2,2,2-trifluoroacetyl)benzenecarboximidate

C9H4F4NO2- — CID 168744049

IUPAC4-fluoro-N-(2,2,2-trifluoroacetyl)benzenecarboximidate
SMILESO=C(/N=C(\[O-])c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C9H5F4NO2/c10-6-3-1-5(2-4-6)7(15)14-8(16)9(11,12)13/h1-4H,(H,14,15,16)/p-1
InChIKeyAUWIDIJMGHEDJA-UHFFFAOYSA-M
MW234.13 g/mol
LogP1.02
Rot. Bonds1

About 4-fluoro-N-(2,2,2-trifluoroacetyl)benzenecarboximidate

4-fluoro-N-(2,2,2-trifluoroacetyl)benzenecarboximidate (PubChem CID 168744049) has the molecular formula C9H4F4NO2- and a molecular weight of 234.13 g/mol. Its IUPAC name is 4-fluoro-N-(2,2,2-trifluoroacetyl)benzenecarboximidate.

Molecular Properties

Compound Name4-fluoro-N-(2,2,2-trifluoroacetyl)benzenecarboximidate
PubChem CID168744049
Molecular FormulaC9H4F4NO2-
Molecular Weight234.13 g/mol
Exact Mass234.02
IUPAC Name4-fluoro-N-(2,2,2-trifluoroacetyl)benzenecarboximidate
SMILESO=C(/N=C(\[O-])c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C9H5F4NO2/c10-6-3-1-5(2-4-6)7(15)14-8(16)9(11,12)13/h1-4H,(H,14,15,16)/p-1
InChIKeyAUWIDIJMGHEDJA-UHFFFAOYSA-M
XLogP1.02
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.13
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-(1,1,2,2,2-Pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazin-4-one
CID 134922293
2,2,2-trifluoroethyl (E)-N-(trifluoromethyl)benzenecarboximidate
CID 176438468
methyl N-acetylbenzimidate
CID 13028603
2-(4-Fluorophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine
CID 12056687
2-(2-Fluorophenyl)-4,4,6-tris(trifluoromethyl)-1,3,5-oxadiazine
CID 18671292
2-(4-Fluorophenyl)-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine
CID 18671302
ethyl N-acetyl-4-fluorobenzenecarboximidate
CID 21756976
N-(2,2,2-trifluoroacetyl)benzenecarboximidate
CID 101073408
Fluoro 4-fluorobenzenecarboximidate
CID 140351639
2,4-Difluorobenzenecarboximidate
CID 145534736
3-Fluorobenzenecarboximidate
CID 153871769
(1Z)-2-fluoro-N-(trifluoromethylsulfonyl)benzenecarboximidate
CID 155621231

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2,2,2-trifluoroacetyl)benzenecarboximidate?
The IUPAC name of 4-fluoro-N-(2,2,2-trifluoroacetyl)benzenecarboximidate (CID 168744049) is 4-fluoro-N-(2,2,2-trifluoroacetyl)benzenecarboximidate.
What is the SMILES notation for 4-fluoro-N-(2,2,2-trifluoroacetyl)benzenecarboximidate?
The canonical SMILES for 4-fluoro-N-(2,2,2-trifluoroacetyl)benzenecarboximidate is O=C(/N=C(\[O-])c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 4-fluoro-N-(2,2,2-trifluoroacetyl)benzenecarboximidate?
The InChIKey is AUWIDIJMGHEDJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H5F4NO2/c10-6-3-1-5(2-4-6)7(15)14-8(16)9(11,12)13/h1-4H,(H,14,15,16)/p-1.
What are the key properties of 4-fluoro-N-(2,2,2-trifluoroacetyl)benzenecarboximidate?
4-fluoro-N-(2,2,2-trifluoroacetyl)benzenecarboximidate has a molecular weight of 234.13 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2,2,2-trifluoroacetyl)benzenecarboximidate is sourced from PubChem (CID 168744049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).